Pezizolide C

Details

• Internal ID: 30b35dc5-f883-441a-8184-1a50b87d84c0
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-[2-[(2R,4R)-4-hydroxy-2-methyl-5-oxooxolan-2-yl]ethyl]-4-propyl-2H-furan-5-one
• InChI: InChI=1S/C14H20O5/c1-3-4-10-9(8-18-12(10)16)5-6-14(2)7-11(15)13(17)19-14/h11,15H,3-8H2,1-2H3/t11-,14-/m1/s1
• InChI Key: JUZGPMJWQZJATB-BXUZGUMPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₅
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9664	96.64%
Caco-2	+	0.6899	68.99%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8131	81.31%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.8841	88.41%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.6349	63.49%
P-glycoprotein inhibitior	-	0.8478	84.78%
P-glycoprotein substrate	-	0.6883	68.83%
CYP3A4 substrate	+	0.5510	55.10%
CYP2C9 substrate	+	0.5775	57.75%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.7645	76.45%
CYP2C9 inhibition	-	0.8789	87.89%
CYP2C19 inhibition	-	0.9005	90.05%
CYP2D6 inhibition	-	0.9251	92.51%
CYP1A2 inhibition	-	0.8559	85.59%
CYP2C8 inhibition	-	0.8536	85.36%
CYP inhibitory promiscuity	-	0.9534	95.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5401	54.01%
Eye corrosion	-	0.9803	98.03%
Eye irritation	-	0.6302	63.02%
Skin irritation	+	0.5628	56.28%
Skin corrosion	-	0.9267	92.67%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6613	66.13%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8817	88.17%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6542	65.42%
Acute Oral Toxicity (c)	III	0.6274	62.74%
Estrogen receptor binding	+	0.5964	59.64%
Androgen receptor binding	+	0.5838	58.38%
Thyroid receptor binding	+	0.5299	52.99%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6333	63.33%
PPAR gamma	-	0.4921	49.21%
Honey bee toxicity	-	0.8347	83.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9607	96.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.51%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	85.39%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.66%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	81.22%	98.59%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.48%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584555
• LOTUS: LTS0240804
• wikiData: Q77371371